Molecule card · MolClass #33236
14736219
14736219: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14736219Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33236
- InChIKey
- BGEQLFZGFNMJFG-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1c2cc(nc(n2)c3ccccc3)C(F)(F)C(F)F)Cl
- Standard InChI
- InChI=1S/C18H11ClF4N2O/c19-11-6-7-14(26)12(8-11)13-9-15(18(22,23)17(20)21)25-16(24-13)10-4-2-1-3-5-10/h1-9,17,26H
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)-c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 24818375#49214
- 17411795#51026
- Cc1ccc(O)c(c1)c1cc(nc(n1)c1ccccc1)C(F)(F)C(F)F#151380
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.74 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.382
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 14736219